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SnBr2

Alexandria ALEX

Alex-ID: agm002201415 · Space group: R-3m (#166)

Basic Information

Formula
SnBr2
Alex-ID
agm002201415
Elements
2
Sites
3
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.54
ų
Cell a
4.3998
Å
Cell b
4.4002
Å
Cell c
7.3508
Å
α angle
72.49
°
β angle
72.48
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBr2
Sn
1.00 · 33.3%
Br
2.00 · 66.7%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.7577
eV/atom
Corrected total energy
-9.6216
eV
Raw total energy
-9.6216
eV

Electronic Structure

Indirect band gap
2.0726
eV
Direct band gap
2.3672
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_13_spg166

Decomposition

SnBr2

Computed at

2018-06-22 12:06:27

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201415).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002201415
data_agm002201415
_cell_length_a     4.39985
_cell_length_b     4.40017
_cell_length_c     7.35081
_cell_angle_alpha  72.48712
_cell_angle_beta   72.48073
_cell_angle_gamma  59.97408
_cell_volume       115.53569
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.74721 0.74721 0.76036 1.00000
  Br2 Br 0.25279 0.25279 0.23964 1.00000
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